CID 86812472

Methyl 4-isocyanatobicyclo[2.2.2]octane-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₅NO₃

SMILES

COC(=O)C12CCC(CC1)(CC2)N=C=O

InChI

InChI=1S/C11H15NO3/c1-15-9(14)10-2-5-11(6-3-10,7-4-10)12-8-13/h2-7H2,1H3

InChIKey

ZAYSEYYGBGGDJH-UHFFFAOYSA-N

Compound name

methyl 4-isocyanatobicyclo[2.2.2]octane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 209.1052 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	210.112476	145.0
[M+Na]+	232.094418	149.7
[M-H]-	208.097924	142.9
[M+NH4]+	227.139023	172.0
[M+K]+	248.068358	148.3
[M+H-H2O]+	192.102460	140.1
[M+HCOO]-	254.103401	158.8
[M+CH3COO]-	268.119051	192.3
[M+Na-2H]-	230.079866	157.9
[M]+	209.10465142	147.8
[M]-	209.10574858	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe